2-[[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C22H24N4O3S — CID 6212799

IUPAC2-[[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C(/C=C/c1ccco1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C22H24N4O3S/c27-19(8-7-15-4-3-13-29-15)26-11-9-25(10-12-26)14-18-23-21(28)20-16-5-1-2-6-17(16)30-22(20)24-18/h3-4,7-8,13H,1-2,5-6,9-12,14H2,(H,23,24,28)/b8-7+
InChIKeyLFIJMXGXBVLEML-BQYQJAHWSA-N
MW424.53 g/mol
LogP2.81
Rot. Bonds4

About 2-[[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one

2-[[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 6212799) has the molecular formula C22H24N4O3S and a molecular weight of 424.53 g/mol. Its IUPAC name is 2-[[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-[[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID6212799
Molecular FormulaC22H24N4O3S
Molecular Weight424.53 g/mol
Exact Mass424.16
IUPAC Name2-[[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C(/C=C/c1ccco1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1
InChIInChI=1S/C22H24N4O3S/c27-19(8-7-15-4-3-13-29-15)26-11-9-25(10-12-26)14-18-23-21(28)20-16-5-1-2-6-17(16)30-22(20)24-18/h3-4,7-8,13H,1-2,5-6,9-12,14H2,(H,23,24,28)/b8-7+
InChIKeyLFIJMXGXBVLEML-BQYQJAHWSA-N
XLogP2.81
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 2-[[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 6212799) is 2-[[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 2-[[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 2-[[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C(/C=C/c1ccco1)N1CCN(Cc2nc3sc4c(c3c(=O)[nH]2)CCCC4)CC1.
What is the InChIKey of 2-[[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is LFIJMXGXBVLEML-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H24N4O3S/c27-19(8-7-15-4-3-13-29-15)26-11-9-25(10-12-26)14-18-23-21(28)20-16-5-1-2-6-17(16)30-22(20)24-18/h3-4,7-8,13H,1-2,5-6,9-12,14H2,(H,23,24,28)/b8-7+.
What are the key properties of 2-[[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
2-[[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 424.53 g/mol, XLogP of 2.81, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[(E)-3-(furan-2-yl)prop-2-enoyl]piperazin-1-yl]methyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 6212799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).